[(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C19H20N4O2S — CID 8823997

IUPAC[(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCSc1nc2nc(C)c(CC(=O)OC/C=C/c3ccccc3)c(C)n2n1
InChIInChI=1S/C19H20N4O2S/c1-13-16(14(2)23-18(20-13)21-19(22-23)26-3)12-17(24)25-11-7-10-15-8-5-4-6-9-15/h4-10H,11-12H2,1-3H3/b10-7+
InChIKeyNXMUBIGBFGOFOM-JXMROGBWSA-N
MW368.46 g/mol
LogP3.26
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

[(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 8823997) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID8823997
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCSc1nc2nc(C)c(CC(=O)OC/C=C/c3ccccc3)c(C)n2n1
InChIInChI=1S/C19H20N4O2S/c1-13-16(14(2)23-18(20-13)21-19(22-23)26-3)12-17(24)25-11-7-10-15-8-5-4-6-9-15/h4-10H,11-12H2,1-3H3/b10-7+
InChIKeyNXMUBIGBFGOFOM-JXMROGBWSA-N
XLogP3.26
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
pyridin-2-ylmethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 38128190
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 46610004
(3-fluorophenyl)methyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823613
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823767
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823362
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823227
methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate
CID 8824042
(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823987
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 55427722
1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 17411354
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8824223

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 8823997) is [(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is CSc1nc2nc(C)c(CC(=O)OC/C=C/c3ccccc3)c(C)n2n1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is NXMUBIGBFGOFOM-JXMROGBWSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-16(14(2)23-18(20-13)21-19(22-23)26-3)12-17(24)25-11-7-10-15-8-5-4-6-9-15/h4-10H,11-12H2,1-3H3/b10-7+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
[(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 368.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8823997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).